CYCLOFENIL

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Synonyms
Status
Molecule Category Free-form
ATC G03GB01
UNII J468V64WZ1
EPA CompTox DTXSID4022866

Structure

InChI Key GVOUFPWUYJWQSK-UHFFFAOYSA-N
Smiles CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
InChI
InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H24O4
Molecular Weight 364.44
AlogP 5.3
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Bioactivity

Mechanism of Action Action Reference
Estrogen receptor modulator MODULATOR PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed
Protein: Estrogen receptor
Description: Estrogen receptor
Organism : Homo sapiens
P03372 ENSG00000091831
Protein: Estrogen receptor
Description: Estrogen receptor beta
Organism : Homo sapiens
Q92731 ENSG00000140009
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 1
26 27 - - -
Assay Description Organism Bioactivity Reference
Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as reduction in E2-induced ER-alpha-mediated transcriptional activity by luciferase reporter gene assay Homo sapiens 27.0 nM
Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay Homo sapiens 26.0 nM

Cross References

Resources Reference
ChEBI 31446
ChEMBL CHEMBL141305
DrugBank DB13472
DrugCentral 753
FDA SRS J468V64WZ1
PubChem 2898
SureChEMBL SCHEMBL132246
ZINC ZINC000000608288
CONTENTS